Sofia Kolin

Molecular Dynamics Simulations of Functionalized Metal-Organic Frameworks
In this project the coarse-grained structures and force field parameters of metal-organic frameworks (MOFs) with functionalized linkers of varying length will be developed. Molecular Dynamics simulations of the functionalized MOFs will be performed to evaluate the optimal linker lengths for certain organocatalytic reactions. The swelling of the MOFs caused by different solvents, temperatures and linker lengths will be simulated to understand the spatial restrictions upon pore deformation. The isoreticular MOF series will allow us to predict the optimal transport/confinement ratio for specific reactant/catalyst/product combinations. To investigate the molecular transport in dynamic MOFs, the simulation of the repeated scaffold contraction and expansion will give an initial estimate of the optimal switching speed for the individual MOFs.